tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate

C13H16F3NO2S — CID 43251116

IUPACtert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)7-20-10-5-4-8(6-9(10)17)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyIFVYCJLHPWSDDK-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate

tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 43251116) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID43251116
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Nametert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)7-20-10-5-4-8(6-9(10)17)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyIFVYCJLHPWSDDK-UHFFFAOYSA-N
XLogP3.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 43251116) is tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is IFVYCJLHPWSDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)7-20-10-5-4-8(6-9(10)17)13(14,15)16/h4-6H,7,17H2,1-3H3.
What are the key properties of tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 307.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 43251116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).